3,4-dimethyl-5-sulfamoylbenzoic acid

C9H11NO4S — CID 2994209

IUPAC3,4-dimethyl-5-sulfamoylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C9H11NO4S/c1-5-3-7(9(11)12)4-8(6(5)2)15(10,13)14/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKeyXPJVOWIAQQEUFK-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.65
Rot. Bonds2

About 3,4-dimethyl-5-sulfamoylbenzoic acid

3,4-dimethyl-5-sulfamoylbenzoic acid (PubChem CID 2994209) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3,4-dimethyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-sulfamoylbenzoic acid
PubChem CID2994209
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3,4-dimethyl-5-sulfamoylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C9H11NO4S/c1-5-3-7(9(11)12)4-8(6(5)2)15(10,13)14/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
InChIKeyXPJVOWIAQQEUFK-UHFFFAOYSA-N
XLogP0.65
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-sulfamoylbenzoic acid?
The IUPAC name of 3,4-dimethyl-5-sulfamoylbenzoic acid (CID 2994209) is 3,4-dimethyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3,4-dimethyl-5-sulfamoylbenzoic acid is Cc1cc(C(=O)O)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 3,4-dimethyl-5-sulfamoylbenzoic acid?
The InChIKey is XPJVOWIAQQEUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5-3-7(9(11)12)4-8(6(5)2)15(10,13)14/h3-4H,1-2H3,(H,11,12)(H2,10,13,14).
What are the key properties of 3,4-dimethyl-5-sulfamoylbenzoic acid?
3,4-dimethyl-5-sulfamoylbenzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 2994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).